7-(2-ethylsulfanylethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione

C18H20FN3O4S — CID 54692300

IUPAC7-(2-ethylsulfanylethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
SMILESCCSCCn1c(=O)c(O)c2n(c1=O)CCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C18H20FN3O4S/c1-2-27-10-9-22-17(25)15(23)14-16(24)20(7-8-21(14)18(22)26)11-12-3-5-13(19)6-4-12/h3-6,23H,2,7-11H2,1H3
InChIKeyYFBSMRCSZBSKGS-UHFFFAOYSA-N
MW393.44 g/mol
LogP1.26
Rot. Bonds6

About 7-(2-ethylsulfanylethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione

7-(2-ethylsulfanylethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione (PubChem CID 54692300) has the molecular formula C18H20FN3O4S and a molecular weight of 393.44 g/mol. Its IUPAC name is 7-(2-ethylsulfanylethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione.

Molecular Properties

Compound Name7-(2-ethylsulfanylethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
PubChem CID54692300
Molecular FormulaC18H20FN3O4S
Molecular Weight393.44 g/mol
Exact Mass393.12
IUPAC Name7-(2-ethylsulfanylethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
SMILESCCSCCn1c(=O)c(O)c2n(c1=O)CCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C18H20FN3O4S/c1-2-27-10-9-22-17(25)15(23)14-16(24)20(7-8-21(14)18(22)26)11-12-3-5-13(19)6-4-12/h3-6,23H,2,7-11H2,1H3
InChIKeyYFBSMRCSZBSKGS-UHFFFAOYSA-N
XLogP1.26
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-(azepan-1-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54692293
2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[(1R,2S)-2-hydroxycyclohexyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54685065
5,11-bis[(4-fluorophenyl)methyl]-8-hydroxy-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione
CID 54692338
2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-methylpropoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 54685052
7-[(4-benzylmorpholin-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione;2,2,2-trifluoroacetic acid
CID 86617478
7-(3,4-dihydro-2H-thiochromen-4-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54680889
6-azido-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 54725389
11-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyridin-4-ylmethyl)-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione
CID 54692348
2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-thiophen-2-ylethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 54690884
7-[[1-(cyclopropylmethyl)piperidin-2-yl]methyl]-2-[(4-fluorophenyl)methyl]-8,9-dihydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 54710554
7-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]-2-[(4-fluorophenyl)methyl]-8,9-dihydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 54685536
10-[(4-fluorophenyl)methyl]-8-hydroxy-2-methyl-4,5,11,12-tetrahydro-3H-[1,4]diazepino[2,1-a][2,6]naphthyridine-1,7,9-trione
CID 59442495

Frequently Asked Questions

What is the IUPAC name of 7-(2-ethylsulfanylethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The IUPAC name of 7-(2-ethylsulfanylethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione (CID 54692300) is 7-(2-ethylsulfanylethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione.
What is the SMILES notation for 7-(2-ethylsulfanylethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The canonical SMILES for 7-(2-ethylsulfanylethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione is CCSCCn1c(=O)c(O)c2n(c1=O)CCN(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of 7-(2-ethylsulfanylethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The InChIKey is YFBSMRCSZBSKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4S/c1-2-27-10-9-22-17(25)15(23)14-16(24)20(7-8-21(14)18(22)26)11-12-3-5-13(19)6-4-12/h3-6,23H,2,7-11H2,1H3.
What are the key properties of 7-(2-ethylsulfanylethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
7-(2-ethylsulfanylethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione has a molecular weight of 393.44 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethylsulfanylethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione is sourced from PubChem (CID 54692300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).